3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide

C14H22N2S — CID 43273731

IUPAC3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
SMILESCCN(Cc1cccc(C(N)=S)c1)CC(C)C
InChIInChI=1S/C14H22N2S/c1-4-16(9-11(2)3)10-12-6-5-7-13(8-12)14(15)17/h5-8,11H,4,9-10H2,1-3H3,(H2,15,17)
InChIKeyYDXVDLIRMGCIEY-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.80
Rot. Bonds6

About 3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide

3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide (PubChem CID 43273731) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
PubChem CID43273731
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
SMILESCCN(Cc1cccc(C(N)=S)c1)CC(C)C
InChIInChI=1S/C14H22N2S/c1-4-16(9-11(2)3)10-12-6-5-7-13(8-12)14(15)17/h5-8,11H,4,9-10H2,1-3H3,(H2,15,17)
InChIKeyYDXVDLIRMGCIEY-UHFFFAOYSA-N
XLogP2.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 55011184
3-[[ethyl(2-methylpropyl)amino]methyl]aniline
CID 43273295
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide
CID 82926759
3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 55002261
3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
CID 107479915
3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide
CID 82850304
3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide
CID 54999621
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide
CID 61376930
2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide
CID 54984391
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
3-(diethylaminomethyl)benzohydrazide
CID 63571195
2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide
CID 62966542

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide (CID 43273731) is 3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide is CCN(Cc1cccc(C(N)=S)c1)CC(C)C.
What is the InChIKey of 3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
The InChIKey is YDXVDLIRMGCIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-4-16(9-11(2)3)10-12-6-5-7-13(8-12)14(15)17/h5-8,11H,4,9-10H2,1-3H3,(H2,15,17).
What are the key properties of 3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide has a molecular weight of 250.41 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 43273731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).